The core component of attention is the scoring function, which transforms the inputs into low-dimensional queries and keys and takes the dot product of each pair. While the low-dimensional projection improves efficiency, it causes information loss for certain tasks that have intrinsically high-dimensional inputs. Additionally, attention uses the same scoring function for all input pairs, without imposing a distance-dependent compute bias for neighboring tokens in the sequence. In this work, we address these shortcomings by proposing new scoring functions based on computationally efficient structured matrices with high ranks, including Block Tensor-Train (BTT) and Multi-Level Low Rank (MLR) matrices. On in-context regression tasks with high-dimensional inputs, our proposed scoring functions outperform standard attention for any fixed compute budget. On language modeling, a task that exhibits locality patterns, our MLR-based attention method achieves improved scaling laws compared to both standard attention and variants of sliding window attention. Additionally, we show that both BTT and MLR fall under a broader family of efficient structured matrices capable of encoding either full-rank or distance-dependent compute biases, thereby addressing significant shortcomings of standard attention. Finally, we show that MLR attention has promising results for long-range time-series forecasting.

Deep neural networks are notoriously sensitive to spurious correlations - where a model learns a shortcut that fails out-of-distribution. Existing work on spurious correlations has often focused on incomplete correlations,leveraging access to labeled instances that break the correlation. But in cases where the spurious correlations are complete, the correct generalization is fundamentally \textit{underspecified}. To resolve this underspecification, we propose learning a set of concepts that are consistent with training data but make distinct predictions on a subset of novel unlabeled inputs. Using a self-training approach that encourages \textit{confident} and \textit{selective} disagreement, our method ACE matches or outperforms existing methods on a suite of complete-spurious correlation benchmarks, while remaining robust to incomplete spurious correlations. ACE is also more configurable than prior approaches, allowing for straight-forward encoding of prior knowledge and principled unsupervised model selection. In an early application to language-model alignment, we find that ACE achieves competitive performance on the measurement tampering detection benchmark \textit{without} access to untrusted measurements. While still subject to important limitations, ACE represents significant progress towards overcoming underspecification.

Graph Neural Networks (GNNs) have gained traction in the complex domain of drug discovery because of their ability to process graph-structured data such as drug molecule models. This approach has resulted in a myriad of methods and models in published literature across several categories of drug discovery research. This paper covers the research categories comprehensively with recent papers, namely molecular property prediction, including drug-target binding affinity prediction, drug-drug interaction study, microbiome interaction prediction, drug repositioning, retrosynthesis, and new drug design, and provides guidance for future work on GNNs for drug discovery.

Predicting injuries and fatalities in traffic crashes plays a critical role in enhancing road safety, improving emergency response, and guiding public health interventions. This study investigates the added value of unstructured crash narratives (written by police officers at the scene) when combined with structured crash data to predict injury severity. Two widely used Natural Language Processing (NLP) techniques, Term Frequency-Inverse Document Frequency (TF-IDF) and Word2Vec, were employed to extract semantic meaning from the narratives, and their effectiveness was compared. To address the challenge of class imbalance, a K-Nearest Neighbors-based oversampling method was applied to the training data prior to modeling. The dataset consists of crash records from Kentucky spanning 2019 to 2023. To account for roadway heterogeneity, three road classification schemes were used: (1) eight detailed functional classes (e.g., Urban Two-Lane, Rural Interstate, Urban Multilane Divided), (2) four broader paired categories (e.g., Urban vs. Rural, Freeway vs. Non-Freeway), and (3) a unified dataset without classification. A total of 102 machine learning models were developed by combining structured features and narrative-based features using the two NLP techniques alongside three ensemble algorithms: XGBoost, Random Forest, and AdaBoost. Results demonstrate that models incorporating narrative data consistently outperform those relying solely on structured data. Among all combinations, TF-IDF coupled with XGBoost yielded the most accurate predictions in most subgroups. The findings highlight the power of integrating textual and structured crash information to enhance person-level injury prediction. This work offers a practical and adaptable framework for transportation safety professionals to improve crash severity modeling, guide policy decisions, and design more effective countermeasures.

We study decentralized online Riemannian optimization over manifolds with possibly positive curvature, going beyond the Hadamard manifold setting. Decentralized optimization techniques rely on a consensus step that is well understood in Euclidean spaces because of their linearity. However, in positively curved Riemannian spaces, a main technical challenge is that geodesic distances may not induce a globally convex structure. In this work, we first analyze a curvature-aware Riemannian consensus step that enables a linear convergence beyond Hadamard manifolds. Building on this step, we establish a $O(\sqrt{T})$ regret bound for the decentralized online Riemannian gradient descent algorithm. Then, we investigate the two-point bandit feedback setup, where we employ computationally efficient gradient estimators using smoothing techniques, and we demonstrate the same $O(\sqrt{T})$ regret bound through the subconvexity analysis of smoothed objectives.

Causal relationships play a fundamental role in understanding the world around us. The ability to identify and understand cause-effect relationships is critical to making informed decisions, predicting outcomes, and developing effective strategies. However, deciphering causal relationships from observational data is a difficult task, as correlations alone may not provide definitive evidence of causality. In recent years, the field of machine learning (ML) has emerged as a powerful tool, offering new opportunities for uncovering hidden causal mechanisms and better understanding complex systems. In this work, we address the issue of detecting the intrinsic causal links of a large class of complex systems in the framework of the response theory in physics. We develop some theoretical ideas put forward by [1], and technically we use state-of-the-art ML techniques to build up models from data. We consider both linear stochastic and non-linear systems. Finally, we compute the asymptotic efficiency of the linear response based causal predictor in a case of large scale Markov process network of linear interactions.

Neighbour embeddings (NE) allow the representation of high dimensional datasets into lower dimensional spaces and are often used in data visualisation. In practice, accelerated approximations are employed to handle very large datasets. Accelerating NE is challenging, and two main directions have been explored: very coarse approximations based on negative sampling (as in UMAP) achieve high effective speed but may lack quality in the extracted structures; less coarse approximations, as used in FIt-SNE or BH-t-SNE, offer better structure preservation at the cost of speed, while also restricting the target dimensionality to 2 or 3, limiting NE to visualisation. In some variants, the precision of these costlier accelerations also enables finer-grained control on the extracted structures through dedicated hyperparameters. This paper proposes to bridge the gab between both approaches by introducing a novel way to accelerate NE, requiring a small number of computations per iteration while maintaining good fine-grained structure preservation and flexibility through hyperparameter tuning, without limiting the dimensionality of the embedding space. The method was designed for interactive exploration of data; as such, it abandons the traditional two-phased approach of other NE methods, allowing instantaneous visual feedback when changing hyperparameters, even when these control processes happening on the high-dimensional side of the computations. Experiments using a publicly available, GPU accelerated GUI integration of the method show promising results in terms of speed, flexibility in the structures getting extracted, and show potential uses in broader machine learning contexts with minimal algorithmic modifications. Central to this algorithm is a novel approach to iterative approximate nearest neighbour search, which shows promising results compared to nearest neighbour descent.

Direct Prompt Injection (DPI) attacks pose a critical security threat to Large Language Models (LLMs) due to their low barrier of execution and high potential damage. To address the impracticality of existing white-box/gray-box methods and the poor transferability of black-box methods, we propose an activations-guided prompt injection attack framework. We first construct an Energy-based Model (EBM) using activations from a surrogate model to evaluate the quality of adversarial prompts. Guided by the trained EBM, we employ the token-level Markov Chain Monte Carlo (MCMC) sampling to adaptively optimize adversarial prompts, thereby enabling gradient-free black-box attacks. Experimental results demonstrate our superior cross-model transferability, achieving 49.6% attack success rate (ASR) across five mainstream LLMs and 34.6% improvement over human-crafted prompts, and maintaining 36.6% ASR on unseen task scenarios. Interpretability analysis reveals a correlation between activations and attack effectiveness, highlighting the critical role of semantic patterns in transferable vulnerability exploitation.

Class imbalance poses a significant challenge to supervised classification, particularly in critical domains like medical diagnostics and anomaly detection where minority class instances are rare. While numerous studies have explored rebalancing techniques to address this issue, less attention has been given to evaluating the performance of binary classifiers under imbalance when no such techniques are applied. Therefore, the goal of this study is to assess the performance of binary classifiers "as-is", without performing any explicit rebalancing. Specifically, we systematically evaluate the robustness of a diverse set of binary classifiers across both real-world and synthetic datasets, under progressively reduced minority class sizes, using one-shot and few-shot scenarios as baselines. Our approach also explores varying data complexities through synthetic decision boundary generation to simulate real-world conditions. In addition to standard classifiers, we include experiments using undersampling, oversampling strategies, and one-class classification (OCC) methods to examine their behavior under severe imbalance. The results confirm that classification becomes more difficult as data complexity increases and the minority class size decreases. While traditional classifiers deteriorate under extreme imbalance, advanced models like TabPFN and boosting-based ensembles retain relatively higher performance and better generalization compared to traditional classifiers. Visual interpretability and evaluation metrics further validate these findings. Our work offers valuable guidance on model selection for imbalanced learning, providing insights into classifier robustness without dependence on explicit rebalancing techniques.

Advancements in smart metering technologies have significantly improved the ability to monitor and manage water utilities. In the context of increasing uncertainty due to climate change, securing water resources and supply has emerged as an urgent global issue with extensive socioeconomic ramifications. Hourly consumption data from end-users have yielded substantial insights for projecting demand across regions characterized by diverse consumption patterns. Nevertheless, the prediction of water demand remains challenging due to influencing non-deterministic factors, such as meteorological conditions. This work introduces a novel method for short-term water demand forecasting for District Metered Areas (DMAs) which encompass commercial, agricultural, and residential consumers. Unsupervised contrastive learning is applied to categorize end-users according to distinct consumption behaviors present within a DMA. Subsequently, the distinct consumption behaviors are utilized as features in the ensuing demand forecasting task using wavelet-transformed convolutional networks that incorporate a cross-attention mechanism combining both historical data and the derived representations. The proposed approach is evaluated on real-world DMAs over a six-month period, demonstrating improved forecasting performance in terms of MAPE across different DMAs, with a maximum improvement of 4.9%. Additionally, it identifies consumers whose behavior is shaped by socioeconomic factors, enhancing prior knowledge about the deterministic patterns that influence demand.